2-cyclopropyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid

C12H19N5O3 — CID 64532353

IUPAC2-cyclopropyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCCc1ncn[nH]1)(C(=O)O)C1CC1
InChIInChI=1S/C12H19N5O3/c1-12(10(18)19,8-4-5-8)16-11(20)13-6-2-3-9-14-7-15-17-9/h7-8H,2-6H2,1H3,(H,18,19)(H2,13,16,20)(H,14,15,17)
InChIKeyKKRIVVOEYDNJGW-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.29
Rot. Bonds7

About 2-cyclopropyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid

2-cyclopropyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid (PubChem CID 64532353) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-cyclopropyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid
PubChem CID64532353
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name2-cyclopropyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCCc1ncn[nH]1)(C(=O)O)C1CC1
InChIInChI=1S/C12H19N5O3/c1-12(10(18)19,8-4-5-8)16-11(20)13-6-2-3-9-14-7-15-17-9/h7-8H,2-6H2,1H3,(H,18,19)(H2,13,16,20)(H,14,15,17)
InChIKeyKKRIVVOEYDNJGW-UHFFFAOYSA-N
XLogP0.29
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-3-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106319787
2-amino-2-cyclopropyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 64532140
N-[(4-tert-butylcyclohexyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 104575127
4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid
CID 64532180
2-cyclopropyl-2-(5,5,5-trifluoropentylcarbamoylamino)propanoic acid
CID 115521493
2-(cyclopropylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64531149
3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
CID 64529603
4-butyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexane-1-carboxamide
CID 64547266
(2R)-3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid
CID 80756005
3-amino-2,2-dimethyl-3-sulfanylidene-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64529990
4-amino-4-oxo-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
CID 64530595
(2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid
CID 64530796

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid?
The IUPAC name of 2-cyclopropyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid (CID 64532353) is 2-cyclopropyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid is CC(NC(=O)NCCCc1ncn[nH]1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid?
The InChIKey is KKRIVVOEYDNJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-12(10(18)19,8-4-5-8)16-11(20)13-6-2-3-9-14-7-15-17-9/h7-8H,2-6H2,1H3,(H,18,19)(H2,13,16,20)(H,14,15,17).
What are the key properties of 2-cyclopropyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid?
2-cyclopropyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid has a molecular weight of 281.32 g/mol, XLogP of 0.29, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid is sourced from PubChem (CID 64532353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).